p-HiCage with PF6 | SBID = 2586 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2: 52.86
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 10.15
Charge: 5.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C54H48F6N12P+++++
M / g/mol: 1010.0035002
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: p-HiCage with PF6
  • Preferred Abbreviation:
  • IUPAC Name:
  • CAS:
  • CID: -1143
  • InChiKey: KWFNFWRJZQBZHL-UHFFFAOYSA-N
  • InChi: InChI=1S/C54H48N12.F6P/c1-2-44-4-3-43(1)31-55-13-19-61(37-55)49-25-51-29-52(26-49)64-22-16-58(40-64)34-46-7-11-48(12-8-46)36-60-18-24-66(42-60)54-28-50(62-20-14-56(32-44)38-62)27-53(30-54)65-23-17-59(41-65)35-47-9-5-45(6-10-47)33-57-15-21-63(51)39-57;1-7(2,3,4,5)6/h1-30,37-42H,31-36H2;/q+6;-1
  • CanoSmiles: c1cc2ccc1Cn1cc[n+](-c3cc4-[n+]5ccn(c5)Cc5ccc(Cn6c[n+](-c7cc(-[n+]8cn(C2)cc8)cc(-[n+]2ccn(c2)Cc2ccc(Cn8c[n+](-c(c3)c4)cc8)cc2)c7)cc6)cc5)c1.F[P-](F)(F)(F)(F)F
  • IsoSmiles: F[P-](F)(F)(F)(F)F.C1([N+]2=CN(CC3=CC=C(C4)C=C3)C=C2)=CC([N+]5=CN6C=C5)=CC([N+]7=CN(CC8=CC=C(CN9C=C[N+](C%10=CC([N+]%11=CN4C=C%11)=CC([N+]%12=CN(CC%13=CC=C(C=C%13)C6)C=C%12)=C%10)=C9)C=C8)C=C7)=C1